Showing NP-Card for Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) (NP0054573)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 00:53:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 00:53:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0054573 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) is found in Perilla frutescens . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))
Mrv1652304282202532D
62 67 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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48 59 1 1 0 0 0
47 60 1 1 0 0 0
46 61 1 6 0 0 0
1 62 1 0 0 0 0
M CHG 1 7 1
M END
3D MOL for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))
RDKit 3D
103108 0 0 0 0 0 0 0 0999 V2000
8.8560 5.0433 -3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8935 4.4578 -2.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7169 3.2534 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4998 2.6254 -1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2804 1.4176 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9758 0.7946 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2504 -0.8132 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3513 1.1004 0.8382 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6053 2.2795 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2091 0.9599 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.4987 1.4502 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.9280 3.3112 -0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2121 6.0451 -3.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5501 4.4336 -4.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2953 0.9750 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7064 2.9570 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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61 62 1 0
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53 95 1 1
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55 97 1 1
56 98 1 0
57 99 1 6
58100 1 0
4 66 1 0
M CHG 1 43 1
M END
3D SDF for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))
Mrv1652304282202532D
62 67 0 0 1 0 999 V2000
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4289 -0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
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1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
24 29 1 0 0 0 0
27 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
15 33 1 1 0 0 0
14 34 1 6 0 0 0
13 35 1 1 0 0 0
8 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
36 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
3 44 1 0 0 0 0
45 44 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
45 50 1 0 0 0 0
49 51 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
48 59 1 1 0 0 0
47 60 1 1 0 0 0
46 61 1 6 0 0 0
1 62 1 0 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
NP0054573
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1/t27-,28+,32-,33-,34-,35+,36+,37-,39+,40+/m0/s1
> <INCHI_KEY>
MWFHUILXIXNBKO-FCCIQYPRSA-O
> <FORMULA>
C40H41O22
> <MOLECULAR_WEIGHT>
873.745
> <EXACT_MASS>
873.20839938
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
82.21985763498947
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
1.1731999999999976
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.648128956262117
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3241422428724627
> <JCHEM_PKA_STRONGEST_BASIC>
-3.67896969579464
> <JCHEM_POLAR_SURFACE_AREA>
351.49
> <JCHEM_REFRACTIVITY>
211.9093000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 -0.000 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 2.667 -0.000 0.000 0.00 0.00 O+1 HETATM 8 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.668 3.850 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -0.000 -7.700 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 CONECT 1 2 6 62 CONECT 2 1 3 CONECT 3 2 4 44 CONECT 4 3 5 10 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 36 CONECT 9 8 10 11 CONECT 10 9 4 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 35 CONECT 14 13 15 34 CONECT 15 14 16 33 CONECT 16 15 17 18 CONECT 17 16 12 CONECT 18 16 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 30 CONECT 28 27 29 CONECT 29 28 24 CONECT 30 27 CONECT 31 26 32 CONECT 32 31 CONECT 33 15 CONECT 34 14 CONECT 35 13 CONECT 36 8 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 CONECT 44 3 45 CONECT 45 44 46 50 CONECT 46 45 47 61 CONECT 47 46 48 60 CONECT 48 47 49 59 CONECT 49 48 50 51 CONECT 50 49 45 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 48 CONECT 60 47 CONECT 61 46 CONECT 62 1 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END SMILES for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1 INCHI for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside))InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1/t27-,28+,32-,33-,34-,35+,36+,37-,39+,40+/m0/s1 3D Structure for NP0054573 (Cyanidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H41O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 873.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 873.20840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC[C@@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]2O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,47)/p+1/t27-,28+,32-,33-,34-,35+,36+,37-,39+,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWFHUILXIXNBKO-FCCIQYPRSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
